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Chemical ID: 7967092
Chemical ID:
7967092
Name [?]:
5-[5-methyl-1-(o-tolyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-thiol
SMILES [?]:
Cc1ccccc1n2c(c(cn2)c3nnc(o3)S)C
InChi [?]:
InChI=1/C13H12N4OS/c1-8-5-3-4-6-11(8)17-9(2)10(7-14-17)12-15-16-13(19)18-12/h3-7H,1-2H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,19,4,5,3,6,11,2,9,10,7,13,16,12,14,15,8,17,18/rA:19nCCCCCCCNCCCNCNNCOSC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s10;d13;s14;d15;s13s16;s16;s9;/rC:-1.9983,.5961,.5478;-.9427,-.4403,.2604;-1.0057,-1.1882,-.8992;-.0373,-2.1389,-1.1639;.9971,-2.3441,-.2691;1.0656,-1.5995,.8919;.0974,-.6403,1.158;.1641,.1169,2.3354;.3615,-.3701,3.5796;.3605,.6907,4.4422;.1535,1.8585,3.6776;.0436,1.5089,2.4235;.5422,.626,5.9081;.7393,-.4574,6.6184;.855,-.1401,7.8598;.7363,1.1594,7.9915;.5413,1.6736,6.7613;.8227,2.0668,9.4994;.5488,-1.8188,3.9497;
Chemical Details
Atom Count
Formula: | C10H15NO |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24392 |
Area: | 450.897 |
Solvation: | -2.02852 |
Coulombic: | -20.7343 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 272.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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